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We performed first-principles calculations to study the energetics, IR spectra, and electronic structures of silica nanorings (NR) consisting of two- and four-membered ring (2-4MR) units. A comparison study of other silica clusters, such as nanochains (NC) and nanorings formed by two-membered rings (2MRs) was made. The results show that for small-size (SiO 2 ) n clusters with n<24,...
We performed ab initio calculations on the cytosine-functionalized silicon-doped single walled carbon nanotubes (SWNT). The results show that silicon substitutional doping to SWNT can dramatically change the atomic and electronic structures of the SWNT. And more importantly, it may provide an efficient pathway for further sidewall functionalization to synthesize more complicated SWNT based complex...
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